Mrv1909 05201915082D          

 31 36  0  0  1  0            999 V2000
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    6.0000   -2.7607    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4887   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -3.3346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6400   -2.5790    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1513   -1.9143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4826   -1.1588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3026   -1.0679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7913   -1.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6112   -1.6417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0999   -2.3064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9199   -2.2156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7686   -3.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9486   -3.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4600   -2.4882    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3313   -2.0052    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7151   -1.4566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0030   -1.8731    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1820   -1.7915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8507   -2.5471    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4669   -3.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1791   -2.6791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3551   -3.4851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0253   -3.9663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7452   -4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9591   -3.7901    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447   -2.7231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4285   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7164   -2.5911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8925   -3.3971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7134   -3.4787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
  5 15  1  0  0  0  0
 15  9  1  0  0  0  0
 16  6  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  1  0  0  0
 18 17  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 22 21  1  0  0  0  0
  2 22  1  0  0  0  0
 22 18  1  0  0  0  0
 22 23  1  1  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  6  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 27 31  1  0  0  0  0
M  ISO  1  26  18
M  END
> <DATABASE_ID>
DB15282

> <DATABASE_NAME>
drugbank

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1C[C@H]1O[C@H](O[C@@]21C(=O)C[18F])C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C25H29FO5/c1-24-9-8-17-16-7-5-15(27)11-14(16)4-6-18(17)19(24)12-22-25(24,21(28)13-26)31-23(30-22)20-3-2-10-29-20/h2-3,10-11,16-19,22-23H,4-9,12-13H2,1H3/t16-,17+,18+,19-,22+,23+,24-,25+/m0/s1/i26-1

> <INCHI_KEY>
VJKRBRUNEOHPBS-JQKUZGBFSA-N

> <FORMULA>
C25H29FO5

> <MOLECULAR_WEIGHT>
427.503

> <EXACT_MASS>
427.202436701

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
45.20102808212108

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2S,4R,6R,8S,9S,12S,13R)-8-[2-(¹⁸F)fluoroacetyl]-6-(furan-2-yl)-9-methyl-5,7-dioxapentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icos-17-en-16-one

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
4.325398174333333

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.25084056868475

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.611950980290844

> <JCHEM_PKA_STRONGEST_BASIC>
-2.932416913544882

> <JCHEM_POLAR_SURFACE_AREA>
65.74000000000001

> <JCHEM_REFRACTIVITY>
110.27629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.51e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-14-fluoro-2-methyl-6,9,10,19-tetraazapentacyclo[14.2.1.0^{2,6}.0^{8,18}.0^{12,17}]nonadeca-1(18),8,12(17),13,15-pentaen-11-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15282

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fluorofuranylnorprogesterone F-18

> <SYNONYMS>
18F-FFNP

$$$$